GENERAL INFO
| Title: | Cyphenothrin_RR_CONF72_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413593 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.351788 |
| O1 | C15 | 1.414008 |
| O2 | C11 | 1.204641 |
| O3 | C23 | 1.367277 |
| O3 | C20 | 1.364668 |
| N4 | C17 | 1.148643 |
| C5 | C6 | 1.486115 |
| C5 | C9 | 1.510115 |
| C5 | C8 | 1.508626 |
| C5 | C7 | 1.522989 |
| C6 | C10 | 1.483325 |
| C6 | H29 | 1.087072 |
| C6 | C7 | 1.528213 |
| C7 | C11 | 1.464314 |
| C7 | H30 | 1.083746 |
| C8 | H32 | 1.091665 |
| C8 | H33 | 1.087287 |
| C8 | H31 | 1.091869 |
| C9 | H35 | 1.091554 |
| C9 | H34 | 1.089836 |
| C9 | H36 | 1.091949 |
| C10 | C12 | 1.336005 |
| C10 | H37 | 1.086052 |
| C12 | C14 | 1.497940 |
| C12 | C13 | 1.497134 |
| C13 | H39 | 1.093152 |
| C13 | H40 | 1.088871 |
| C13 | H38 | 1.093074 |
| C14 | H43 | 1.090032 |
| C14 | H42 | 1.093210 |
| C14 | H41 | 1.093331 |
| C15 | C16 | 1.516695 |
| C15 | H44 | 1.094081 |
| C15 | C17 | 1.468191 |
| C16 | C19 | 1.387177 |
| C16 | C18 | 1.390237 |
| C18 | H45 | 1.083360 |
| C18 | C20 | 1.386031 |
| C19 | C21 | 1.388455 |
| C19 | H46 | 1.082426 |
| C20 | C22 | 1.389649 |
| C21 | H47 | 1.081937 |
| C21 | C22 | 1.384256 |
| C22 | H48 | 1.082558 |
| C23 | C25 | 1.389882 |
| C23 | C24 | 1.388988 |
| C24 | H49 | 1.083003 |
| C24 | C26 | 1.386602 |
| C25 | H50 | 1.082548 |
| C25 | C27 | 1.388298 |
| C26 | H51 | 1.082423 |
| C26 | C28 | 1.388306 |
| C27 | C28 | 1.387921 |
| C27 | H52 | 1.082536 |
| C28 | H53 | 1.081999 |
Solvation input
| CPCM Dielectric | -0.03073187Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1210.10437292 | Eh |
| Nuclear Repulsion | 2560.86359198 | Eh |
| Electronic Energy | -3770.96796489 | Eh |
| One Electron Energy | -6733.33388372 | Eh |
| Two Electron Energy | 2962.36591883 | Eh |
| Potential Energy | -2414.81471470 | Eh |
| Kinetic Energy | 1204.71034179 | Eh |
| Virial Ratio | 2.00447745 | |
| Dispersion correction | -0.028884791 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.94572 | -26.19450 | 1.75122 |
| y | 7.44478 | -8.67418 | -1.22941 |
| z | 2.18790 | -3.31269 | -1.12479 |
| μ [Debye] | 6.14431 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10437292 | Eh |
| Final Single Point Energy | -1210.13325771 | |
| CPCM Dielectric | -0.03073187 | Eh |
| Nuclear Repulsion | 2560.86359198 | Eh |
| Dispersion correction | -0.028884791 | Eh |
Report data
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